First-principles local-orbital calculation of the structural and electronic properties of ordered and random alloys of GaN and AlN

Jürgen Fritsch, Otto F. Sankey, Kevin Schmidt, John B. Page

Research output: Contribution to journalArticlepeer-review

14 Scopus citations

Abstract

We have investigated the lattice parameters, bond lengths, and band-gap energies of ordered and random AlxGa1-xN alloys of wurtzite-phase AlN and GaN, using density-functional local-orbital theory based on the local-density approximation and the pseudopotential method. The lattice constants a and c are found to change nearly linearly with x for all structures. However, the Ga-N and Al-N bond lengths exhibit significantly smaller variations, which is in agreement with the data from recent x-ray absorption fine-structure measurements. The alloys are direct-gap semiconductors for all A1 fractions x. The alloy structures investigated exhibit a small downward bowing of the band-gap energy. The bowing is substantially reduced by optimizing the lattice parameters. For ordered alloys, the band-gap energies are found to show a nearly linear variation with the A1 fraction.

Original languageEnglish (US)
Pages (from-to)2351-2361
Number of pages11
JournalJournal of Physics Condensed Matter
Volume11
Issue number11
DOIs
StatePublished - Mar 22 1999

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

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